3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea

C16H26N4O — CID 83108275

IUPAC3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H26N4O/c1-19(2)16(21)18-10-9-17-15-8-11-20(13-15)12-14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3,(H,18,21)
InChIKeyNSQLRQNOIBQOQC-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.12
Rot. Bonds6

About 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83108275) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83108275
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H26N4O/c1-19(2)16(21)18-10-9-17-15-8-11-20(13-15)12-14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3,(H,18,21)
InChIKeyNSQLRQNOIBQOQC-UHFFFAOYSA-N
XLogP1.12
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 43089230
N-[2-[(1-benzylpiperidin-3-yl)amino]ethyl]acetamide
CID 43145152
2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-N,N-dimethylethanesulfonamide
CID 95197428
1-benzyl-N-(2-methylsulfanylethyl)pyrrolidin-3-amine
CID 60694335
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-benzyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]pyrrolidin-3-amine
CID 113222195
1-benzyl-N-pent-3-ynylpyrrolidin-3-amine
CID 116642852
2-[(1-benzylpyrrolidin-3-yl)amino]-N-tert-butylacetamide
CID 78913239
1-benzyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 55025121
1-benzyl-N-(2-cyclobutylethyl)pyrrolidin-3-amine
CID 115690185
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea (CID 83108275) is 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is NSQLRQNOIBQOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-19(2)16(21)18-10-9-17-15-8-11-20(13-15)12-14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3,(H,18,21).
What are the key properties of 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 290.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83108275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).